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	hartrees
Energy at 0K	-194.933539
Energy at 298.15K	-194.941044
HF Energy	-194.029967
Nuclear repulsion energy	154.422728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3119	8.62
2	A'	3207	3045	4.67
3	A'	3197	3035	26.92
4	A'	3192	3031	4.68
5	A'	3191	3030	6.54
6	A'	3165	3005	6.90
7	A'	3080	2924	24.55
8	A'	1738	1650	9.80
9	A'	1673	1588	4.13
10	A'	1516	1440	8.56
11	A'	1470	1395	4.97
12	A'	1421	1349	3.19
13	A'	1339	1271	3.10
14	A'	1325	1258	0.25
15	A'	1297	1231	1.18
16	A'	1222	1161	0.79
17	A'	1123	1066	0.03
18	A'	1000	949	8.19
19	A'	917	871	5.20
20	A'	485	461	0.02
21	A'	450	427	0.32
22	A'	195	186	1.56
23	A"	3139	2980	12.53
24	A"	1505	1429	6.60
25	A"	1080	1025	1.54
26	A"	1063	1009	47.72
27	A"	1005	955	6.12
28	A"	943	896	34.88
29	A"	869	825	5.14
30	A"	664	631	2.45
31	A"	264	251	2.07
32	A"	221	210	0.08
33	A"	140	133	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-2.400	0.772	0.000
C2	-1.402	-0.112	0.000
C3	0.000	0.250	0.000
C4	0.996	-0.638	0.000
C5	2.443	-0.291	0.000
H6	-2.208	1.833	0.000
H7	-3.430	0.458	0.000
H8	-1.624	-1.169	0.000
H9	0.228	1.307	0.000
H10	0.750	-1.690	0.000
H11	2.586	0.784	0.000
H12	2.939	-0.704	0.875
H13	2.939	-0.704	-0.875

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3341	2.4564	3.6771	4.9585	1.0782	1.0762	2.0904	2.6818	3.9986	4.9867	5.6088	5.6088
C2	1.3341		1.4478	2.4543	3.8484	2.1059	2.1069	1.0797	2.1605	2.6683	4.0874	4.4677	4.4677
C3	2.4564	1.4478		1.3342	2.5020	2.7166	3.4361	2.1569	1.0805	2.0804	2.6408	3.2119	3.2119
C4	3.6771	2.4543	1.3342		1.4877	4.0458	4.5592	2.6733	2.0904	1.0807	2.1332	2.1324	2.1324
C5	4.9585	3.8484	2.5020	1.4877		5.1130	5.9201	4.1604	2.7313	2.1954	1.0851	1.0872	1.0872
H6	1.0782	2.1059	2.7166	4.0458	5.1130		1.8394	3.0581	2.4919	4.6004	4.9078	5.8051	5.8051
H7	1.0762	2.1069	3.4361	4.5592	5.9201	1.8394		2.4304	3.7546	4.6997	6.0249	6.5332	6.5332
H8	2.0904	1.0797	2.1569	2.6733	4.1604	3.0581	2.4304		3.0914	2.4310	4.6413	4.6698	4.6698
H9	2.6818	2.1605	1.0805	2.0904	2.7313	2.4919	3.7546	3.0914		3.0418	2.4158	3.4874	3.4874
H10	3.9986	2.6683	2.0804	1.0807	2.1954	4.6004	4.6997	2.4310	3.0418		3.0809	2.5552	2.5552
H11	4.9867	4.0874	2.6408	2.1332	1.0851	4.9078	6.0249	4.6413	2.4158	3.0809		1.7620	1.7620
H12	5.6088	4.4677	3.2119	2.1324	1.0872	5.8051	6.5332	4.6698	3.4874	2.5552	1.7620		1.7491
H13	5.6088	4.4677	3.2119	2.1324	1.0872	5.8051	6.5332	4.6698	3.4874	2.5552	1.7620	1.7491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.967	C1	C2	H8	119.629
C2	C1	H6	121.248	C2	C1	H7	121.510
C2	C3	C4	123.767	C2	C3	H9	116.672
C3	C2	H8	116.404	C3	C4	C5	124.825
C3	C4	H10	118.593	C4	C3	H9	119.561
C4	C5	H11	111.059	C4	C5	H12	110.862
C4	C5	H13	110.862	C5	C4	H10	116.582
H6	C1	H7	117.242	H11	C5	H12	108.408
H11	C5	H13	108.408	H12	C5	H13	107.107

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H8 (1,3-Pentadiene, (E)-)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (1,3-Pentadiene, (E)-)